3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C19H15N3O4S — CID 2998558

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C19H15N3O4S/c23-18-16(8-9-24-18)27-19-21-20-17(22(19)13-4-2-1-3-5-13)12-6-7-14-15(10-12)26-11-25-14/h1-7,10,16H,8-9,11H2
InChIKeyVTYMWVSUIGYBEU-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.07
Rot. Bonds4

About 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2998558) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2998558
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C19H15N3O4S/c23-18-16(8-9-24-18)27-19-21-20-17(22(19)13-4-2-1-3-5-13)12-6-7-14-15(10-12)26-11-25-14/h1-7,10,16H,8-9,11H2
InChIKeyVTYMWVSUIGYBEU-UHFFFAOYSA-N
XLogP3.07
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2998558) is 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is VTYMWVSUIGYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c23-18-16(8-9-24-18)27-19-21-20-17(22(19)13-4-2-1-3-5-13)12-6-7-14-15(10-12)26-11-25-14/h1-7,10,16H,8-9,11H2.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 381.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2998558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).